2-chloro-5-ethyl-4-phenyl-1,3-thiazole

• ChemBase ID: 281882
• Molecular Formular: C11H10ClNS
• Molecular Mass: 223.7218
• Monoisotopic Mass: 223.02224801
• SMILES: n1c(c(sc1Cl)CC)c1ccccc1
• Canonical SMILES: CCc1sc(nc1c1ccccc1)Cl
• InChI: InChI=1S/C11H10ClNS/c1-2-9-10(13-11(12)14-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: QEFJYHBJJAXSHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-ethyl-4-phenyl-1,3-thiazole
• IUPAC Traditional name: 2-chloro-5-ethyl-4-phenyl-1,3-thiazole
• Synonyms: 2-chloro-5-ethyl-4-phenyl-1,3-thiazole

Database IDs

• MDL Number: MFCD11220318
• PubChem SID: 180667413
• PubChem CID: 47003539

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6695557
• LogD (pH = 7.4): 4.669558
• Log P: 4.669558
• Molar Refractivity: 60.6368 cm^3
• Polarizability: 24.632748 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.074

Product Information

• Purity: 95%